(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

C11H10BrF3O2 — CID 97179841

IUPAC(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESFC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccccc1Br
InChIInChI=1S/C11H10BrF3O2/c12-9-4-2-1-3-8(9)10(11(13,14)15)17-6-7-5-16-7/h1-4,7,10H,5-6H2/t7-,10-/m0/s1
InChIKeyZBYLJENHRNKREN-XVKPBYJWSA-N
MW311.10 g/mol
LogP3.47
Rot. Bonds4

About (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane

(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (PubChem CID 97179841) has the molecular formula C11H10BrF3O2 and a molecular weight of 311.10 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
PubChem CID97179841
Molecular FormulaC11H10BrF3O2
Molecular Weight311.10 g/mol
Exact Mass309.98
IUPAC Name(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
SMILESFC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccccc1Br
InChIInChI=1S/C11H10BrF3O2/c12-9-4-2-1-3-8(9)10(11(13,14)15)17-6-7-5-16-7/h1-4,7,10H,5-6H2/t7-,10-/m0/s1
InChIKeyZBYLJENHRNKREN-XVKPBYJWSA-N
XLogP3.47
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.10
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-Bromophenyl)oxirane
CID 119460
2-(3-Bromophenyl)oxirane
CID 147193
(2S)-2-(4-bromophenyl)oxirane
CID 12163514
2-Bromo-5-fluorobenzyl alcohol, tert.-butyl ether
CID 91730098
2-(2-Bromophenyl)oxirane
CID 11030814
(R)-4-Bromostyrene oxide
CID 11217859
1-Bromo-4-fluoro-2-(methoxymethyl)benzene
CID 2769414
2-Bromo-4-fluoro-1-(methoxymethyl)benzene
CID 61531571
1-Bromo-4-((2,2,2-trifluoroethoxy)methyl)benzene
CID 61531965
1-Bromo-2-(1-methoxyethyl)benzene
CID 85099890
Oxiranemethanol, 3-(4-bromophenyl)-, (2S-trans)-
CID 135681
2-(4-Bromophenyl)-2-(trifluoromethyl)oxirane
CID 13880761

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The IUPAC name of (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane (CID 97179841) is (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane.
What is the SMILES notation for (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The canonical SMILES for (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is FC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccccc1Br.
What is the InChIKey of (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
The InChIKey is ZBYLJENHRNKREN-XVKPBYJWSA-N. The full InChI is InChI=1S/C11H10BrF3O2/c12-9-4-2-1-3-8(9)10(11(13,14)15)17-6-7-5-16-7/h1-4,7,10H,5-6H2/t7-,10-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane?
(2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane has a molecular weight of 311.10 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane is sourced from PubChem (CID 97179841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).